PubChemLite - Bequinostatin c (C28H22O8)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C2C(=C1)C=CC3=C(C4=C(C=C32)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O)O)C(=O)O

InChI

InChI=1S/C28H22O8/c1-2-3-4-5-12-8-13-6-7-15-16(20(13)26(33)21(12)28(35)36)11-18-23(25(15)32)27(34)22-17(24(18)31)9-14(29)10-19(22)30/h6-11,29-30,32-33H,2-5H2,1H3,(H,35,36)

InChIKey

NJGDHHRUAFIFFQ-UHFFFAOYSA-N

Compound name

1,7,9,11-tetrahydroxy-8,13-dioxo-3-pentylbenzo[a]tetracene-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	487.13875	213.6
[M+Na]+	509.12069	222.5
[M-H]-	485.12419	215.2
[M+NH4]+	504.16529	221.8
[M+K]+	525.09463	217.7
[M+H-H2O]+	469.12873	204.7
[M+HCOO]-	531.12967	222.1
[M+CH3COO]-	545.14532	240.0
[M+Na-2H]-	507.10614	214.1
[M]+	486.13092	218.7
[M]-	486.13202	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.13875

213.6

[M+Na]+

509.12069

222.5

[M-H]-

485.12419

215.2

[M+NH4]+

504.16529

221.8

[M+K]+

525.09463

217.7

[M+H-H2O]+

469.12873

204.7

[M+HCOO]-

531.12967

222.1

[M+CH3COO]-

545.14532

240.0

[M+Na-2H]-

507.10614

214.1

[M]+

486.13092

218.7

[M]-

486.13202

218.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bequinostatin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe